GENERAL INFO

Title: 000017793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.83909382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7126 -0.8339 -1.8721 4.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1846 -150.5821 -150.3651 -15.4505 -7.5248 -6.6967

JOB |

Energies

Energy Value Units
SCF Done: -1045.83901417 Eh
Zero-point correction 0.517741 Eh
Thermal correction to Energy 0.542351 Eh
Thermal correction to Enthalpy 0.543295 Eh
Thermal correction to Gibbs Free Energy 0.465651 Eh
Sum of electronic and zero-point Energies -1045.321273 Eh
Sum of electronic and thermal Energies -1045.296663 Eh
Sum of electronic and thermal Enthalpies -1045.295719 Eh
Sum of electronic and thermal Free Energies -1045.373363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7592 -1.3860 1.3915 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3256 -154.4750 -146.0737 16.7266 -0.8266 4.6864

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